methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate

C38H39F2N3O11 — CID 123243641

About methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate

methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate (PubChem CID 123243641) has the molecular formula C38H39F2N3O11 and a molecular weight of 751.74 g/mol. Its IUPAC name is methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate
• PubChem CID: 123243641
• Molecular Formula: C38H39F2N3O11
• Molecular Weight: 751.74 g/mol
• Exact Mass: 751.26
• IUPAC Name: methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate
• SMILES: CCC(C(CCc1ccc(F)cc1F)C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(C(=O)OC)c2O)o1)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C38H39F2N3O11/c1-4-31(43(22-44)53-19-23-8-6-5-7-9-23)27(13-11-24-10-12-25(39)16-30(24)40)36(47)41-21-42-37(48)33-15-14-32(54-33)28-17-26(52-20-34(45)50-2)18-29(35(28)46)38(49)51-3/h5-10,12,14-18,22,27,31,46H,4,11,13,19-21H2,1-3H3,(H,41,47)(H,42,48)
• InChIKey: SKMUJBGFRTXGRO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 182.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate?

The IUPAC name of methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate (CID 123243641) is methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate.

What is the SMILES notation for methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate?

The canonical SMILES for methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate is CCC(C(CCc1ccc(F)cc1F)C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(C(=O)OC)c2O)o1)N(C=O)OCc1ccccc1.

What is the InChIKey of methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate?

The InChIKey is SKMUJBGFRTXGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N3O11/c1-4-31(43(22-44)53-19-23-8-6-5-7-9-23)27(13-11-24-10-12-25(39)16-30(24)40)36(47)41-21-42-37(48)33-15-14-32(54-33)28-17-26(52-20-34(45)50-2)18-29(35(28)46)38(49)51-3/h5-10,12,14-18,22,27,31,46H,4,11,13,19-21H2,1-3H3,(H,41,47)(H,42,48).

What are the key properties of methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate?

methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate has a molecular weight of 751.74 g/mol, XLogP of 4.69, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 123243641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).